(4S,4aR,8aS)-4-[(E)-2-(2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-5-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one

C24H33NO2 — CID 46886030

IUPAC(4S,4aR,8aS)-4-[(E)-2-(2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-5-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CC2OC1C1CNCC21
InChIInChI=1S/C24H33NO2/c1-14-10-19(26)22-23(2,3)8-5-9-24(22,4)18(14)7-6-15-11-20-16-12-25-13-17(16)21(15)27-20/h6-7,10-11,16-18,20-22,25H,5,8-9,12-13H2,1-4H3/b7-6+/t16?,17?,18-,20?,21?,22-,24+/m0/s1
InChIKeyIVAYIQFBTMAVPQ-YRKPIVKHSA-N
MW367.53 g/mol
LogP4.06
Rot. Bonds2

About (4S,4aR,8aS)-4-[(E)-2-(2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-5-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one

(4S,4aR,8aS)-4-[(E)-2-(2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-5-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one (PubChem CID 46886030) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is (4S,4aR,8aS)-4-[(E)-2-(2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-5-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one.

Molecular Properties

Compound Name(4S,4aR,8aS)-4-[(E)-2-(2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-5-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
PubChem CID46886030
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name(4S,4aR,8aS)-4-[(E)-2-(2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-5-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CC2OC1C1CNCC21
InChIInChI=1S/C24H33NO2/c1-14-10-19(26)22-23(2,3)8-5-9-24(22,4)18(14)7-6-15-11-20-16-12-25-13-17(16)21(15)27-20/h6-7,10-11,16-18,20-22,25H,5,8-9,12-13H2,1-4H3/b7-6+/t16?,17?,18-,20?,21?,22-,24+/m0/s1
InChIKeyIVAYIQFBTMAVPQ-YRKPIVKHSA-N
XLogP4.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,4aR,8aS)-4-[(E)-2-(2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-5-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aS)-4-[(E)-2-(2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-5-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
The IUPAC name of (4S,4aR,8aS)-4-[(E)-2-(2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-5-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one (CID 46886030) is (4S,4aR,8aS)-4-[(E)-2-(2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-5-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one.
What is the SMILES notation for (4S,4aR,8aS)-4-[(E)-2-(2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-5-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
The canonical SMILES for (4S,4aR,8aS)-4-[(E)-2-(2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-5-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one is CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CC2OC1C1CNCC21.
What is the InChIKey of (4S,4aR,8aS)-4-[(E)-2-(2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-5-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
The InChIKey is IVAYIQFBTMAVPQ-YRKPIVKHSA-N. The full InChI is InChI=1S/C24H33NO2/c1-14-10-19(26)22-23(2,3)8-5-9-24(22,4)18(14)7-6-15-11-20-16-12-25-13-17(16)21(15)27-20/h6-7,10-11,16-18,20-22,25H,5,8-9,12-13H2,1-4H3/b7-6+/t16?,17?,18-,20?,21?,22-,24+/m0/s1.
What are the key properties of (4S,4aR,8aS)-4-[(E)-2-(2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-5-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
(4S,4aR,8aS)-4-[(E)-2-(2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-5-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one has a molecular weight of 367.53 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aS)-4-[(E)-2-(2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-5-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one is sourced from PubChem (CID 46886030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).